1,1-dimethoxypentyl thiocyanate

C8H15NO2S — CID 175033940

IUPAC1,1-dimethoxypentyl thiocyanate
SMILESCCCCC(OC)(OC)SC#N
InChIInChI=1S/C8H15NO2S/c1-4-5-6-8(10-2,11-3)12-7-9/h4-6H2,1-3H3
InChIKeyKUXCDVUNTDLXNE-UHFFFAOYSA-N
MW189.28 g/mol
LogP2.34
Rot. Bonds6

About 1,1-dimethoxypentyl thiocyanate

1,1-dimethoxypentyl thiocyanate (PubChem CID 175033940) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 1,1-dimethoxypentyl thiocyanate.

Molecular Properties

Compound Name1,1-dimethoxypentyl thiocyanate
PubChem CID175033940
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name1,1-dimethoxypentyl thiocyanate
SMILESCCCCC(OC)(OC)SC#N
InChIInChI=1S/C8H15NO2S/c1-4-5-6-8(10-2,11-3)12-7-9/h4-6H2,1-3H3
InChIKeyKUXCDVUNTDLXNE-UHFFFAOYSA-N
XLogP2.34
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxypentyl thiocyanate?
The IUPAC name of 1,1-dimethoxypentyl thiocyanate (CID 175033940) is 1,1-dimethoxypentyl thiocyanate.
What is the SMILES notation for 1,1-dimethoxypentyl thiocyanate?
The canonical SMILES for 1,1-dimethoxypentyl thiocyanate is CCCCC(OC)(OC)SC#N.
What is the InChIKey of 1,1-dimethoxypentyl thiocyanate?
The InChIKey is KUXCDVUNTDLXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-4-5-6-8(10-2,11-3)12-7-9/h4-6H2,1-3H3.
What are the key properties of 1,1-dimethoxypentyl thiocyanate?
1,1-dimethoxypentyl thiocyanate has a molecular weight of 189.28 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxypentyl thiocyanate is sourced from PubChem (CID 175033940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).